methyl 4-[3-(3-aminopropoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-4-oxobutanoate

C18H23NO6S — CID 166928750

IUPACmethyl 4-[3-(3-aminopropoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1sc2cc(OC)c(OC)cc2c1OCCCN
InChIInChI=1S/C18H23NO6S/c1-22-13-9-11-15(10-14(13)23-2)26-18(17(11)25-8-4-7-19)12(20)5-6-16(21)24-3/h9-10H,4-8,19H2,1-3H3
InChIKeyMKNLETGKAXKPCZ-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.78
Rot. Bonds10

About methyl 4-[3-(3-aminopropoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-4-oxobutanoate

methyl 4-[3-(3-aminopropoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-4-oxobutanoate (PubChem CID 166928750) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl 4-[3-(3-aminopropoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(3-aminopropoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-4-oxobutanoate
PubChem CID166928750
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Namemethyl 4-[3-(3-aminopropoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1sc2cc(OC)c(OC)cc2c1OCCCN
InChIInChI=1S/C18H23NO6S/c1-22-13-9-11-15(10-14(13)23-2)26-18(17(11)25-8-4-7-19)12(20)5-6-16(21)24-3/h9-10H,4-8,19H2,1-3H3
InChIKeyMKNLETGKAXKPCZ-UHFFFAOYSA-N
XLogP2.78
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 162427295
5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid
CID 14673573
3-chloro-5,6-dimethoxy-1-benzothiophene-2-carboxamide
CID 70525863
5,6-dimethoxy-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxylic acid
CID 69354613
methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 134416795
methyl 4-[3-(1-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate
CID 155676025
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
5,6-dimethoxy-3-(2-quinolin-5-ylethoxy)-1-benzothiophene-2-carboxylic acid
CID 69356931
4-[5-[4-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]butoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 167387421
4-[5-(3-aminopropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 155676037
methyl 4-[3-(1-hydroxypropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate
CID 155676029
methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
CID 82552645

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3-aminopropoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-(3-aminopropoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-4-oxobutanoate (CID 166928750) is methyl 4-[3-(3-aminopropoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-(3-aminopropoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-(3-aminopropoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-4-oxobutanoate is COC(=O)CCC(=O)c1sc2cc(OC)c(OC)cc2c1OCCCN.
What is the InChIKey of methyl 4-[3-(3-aminopropoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-4-oxobutanoate?
The InChIKey is MKNLETGKAXKPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-22-13-9-11-15(10-14(13)23-2)26-18(17(11)25-8-4-7-19)12(20)5-6-16(21)24-3/h9-10H,4-8,19H2,1-3H3.
What are the key properties of methyl 4-[3-(3-aminopropoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-4-oxobutanoate?
methyl 4-[3-(3-aminopropoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-4-oxobutanoate has a molecular weight of 381.45 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3-aminopropoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-4-oxobutanoate is sourced from PubChem (CID 166928750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).